(2E,4E)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid

• ChemBase ID: 85617
• Molecular Formular: C15H20O4
• Molecular Mass: 264.3169
• Monoisotopic Mass: 264.13615912
• SMILES: O=C1CC(C(C(=C1)C)(/C=C/C(=C/C(=O)O)/C)O)(C)C
• Canonical SMILES: OC(=O)/C=C(/C=C/C1(O)C(=CC(=O)CC1(C)C)C)\C
• InChI: InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)
• InChIKey: JLIDBLDQVAYHNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E,4E)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid; 5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid
• IUPAC Traditional name: abscisic acid, (+)-; 5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid
• Synonyms: ABA; (±)-2-cis-4-trans-Abscisic acid; 5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-enyl)-3-methylpenta-2,4-dienoic acid; (±)-ABSCISIC ACID; (±)-脱落酸

Database IDs

• CAS Number: 7773-56-0; 14375-45-2
• MDL Number: MFCD00011660; MFCD00075619
• Beilstein Number: 4142666
• Merck Index: 1411
• PubChem SID: 162072733
• PubChem CID: 5375200

CALCULATED PROPERTIES

• Acid pKa: 4.7381496
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2628527
• LogD (pH = 7.4): -0.5142804
• Log P: 2.0932755
• Molar Refractivity: 74.9764 cm^3
• Polarizability: 28.11777 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185-191°C; 188-190°C

Safety Information

• Storage Condition: 0°C, Store Under Nitrogen, Protect from light
• Storage Warning: Light Sensitive
• TSCA Listed: 否

Product Information

• Purity: >98%; 99%

DETAILS

MP Biomedicals - 02190673

Cis-Trans Isomer Crystalline Purity: >98%

REFERENCES

• Plant growth regulator: Science, 207, 1125 (1978).